Structure of PDB 1wkh Chain A Binding Site BS01

Receptor Information
>1wkh Chain A (length=387) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WRALLEAEKTLDSGVYNKHDLLIVRGQGARVWDAEGNEYIDCVGGYGVAN
LGHGNPEVVEAVKRQAETLMAMPQTLPTPMRGEFYRTLTAILPPELNRVF
PVNSGTEANEAALKFARAHTGRKKFVAAMRGFSGRTMGSLSVTWEPKYRE
PFLPLVEPVEFIPYNDVEALKRAVDEETAAVILEPVQGEGGVRPATPEFL
RAAREITQEKGALLILDEIQTGMGRTGKRFAFEHFGIVPDILTLAKALGG
GVPLGVAVMREEVARSMPKGGHGTTFGGNPLAMAAGVAAIRYLERTRLWE
RAAELGPWFMEKLRAIPSPKIREVRGMGLMVGLELKEKAAPYIARLEKEH
RVLALQAGPTVIRFLPPLVIEKEDLERVVEAVRAVLA
Ligand information
Ligand IDPPE
InChIInChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/p+1/t10-/m0/s1
InChIKeyJMRKOGDJNHPMHS-JTQLQIEISA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(c[nH+]1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)C(=O)O)O
CACTVS 3.341Cc1[nH+]cc(CO[P](O)(O)=O)c(CN[CH](CCC(O)=O)C(O)=O)c1O
CACTVS 3.341Cc1[nH+]cc(CO[P](O)(O)=O)c(CN[C@@H](CCC(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(c[nH+]1)COP(=O)(O)O)CNC(CCC(=O)O)C(=O)O)O
ACDLabs 10.04O=C(O)C(NCc1c(c[nH+]c(c1O)C)COP(=O)(O)O)CCC(=O)O
FormulaC13 H20 N2 O9 P
Name4-[(1,3-DICARBOXY-PROPYLAMINO)-METHYL]-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM;
PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE
ChEMBL
DrugBankDB01813
ZINC
PDB chain1wkh Chain A Residue 513 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1wkh Acetylornithine aminotransferase from thermus thermophilus HB8
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y54 S112 G113 T114 F140 S141 E192 E197 D225 I227 K254 R371
Binding residue
(residue number reindexed from 1)		Y46 S104 G105 T106 F132 S133 E184 E189 D217 I219 K246 R363
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S21 F140 E192 D225 Q228 K254 T283 R371
Catalytic site (residue number reindexed from 1) S13 F132 E184 D217 Q220 K246 T275 R363
Enzyme Commision number 2.6.1.118: [amino group carrier protein]-gamma-(L-lysyl)-L-glutamate aminotransferase.
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding
Biological Process
GO:0006525 arginine metabolic process
GO:0006526 L-arginine biosynthetic process
GO:0009085 lysine biosynthetic process
GO:0019878 lysine biosynthetic process via aminoadipic acid
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1wkh, PDBe:1wkh, PDBj:1wkh
PDBsum1wkh
PubMed
UniProtQ5SHH5|LYSJ_THET8 [LysW]-aminoadipate semialdehyde transaminase (Gene Name=lysJ)

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